9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole

C32H28N2O6S2 — CID 10077310

IUPAC9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2c3c(c4ccccc4n3S(=O)(=O)c3ccccc3)C=CN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H28N2O6S2/c1-22-13-16-25(17-14-22)41(35,36)33-20-19-27-26-11-7-8-12-28(26)34(42(37,38)24-9-5-4-6-10-24)32(27)31(33)23-15-18-29(39-2)30(21-23)40-3/h4-21,31H,1-3H3
InChIKeyHEYVVXJXHQCZID-UHFFFAOYSA-N
MW600.72 g/mol
LogP5.97
Rot. Bonds7

About 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole

9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole (PubChem CID 10077310) has the molecular formula C32H28N2O6S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole
PubChem CID10077310
Molecular FormulaC32H28N2O6S2
Molecular Weight600.72 g/mol
Exact Mass600.14
IUPAC Name9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2c3c(c4ccccc4n3S(=O)(=O)c3ccccc3)C=CN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H28N2O6S2/c1-22-13-16-25(17-14-22)41(35,36)33-20-19-27-26-11-7-8-12-28(26)34(42(37,38)24-9-5-4-6-10-24)32(27)31(33)23-15-18-29(39-2)30(21-23)40-3/h4-21,31H,1-3H3
InChIKeyHEYVVXJXHQCZID-UHFFFAOYSA-N
XLogP5.97
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
CID 162695262
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
5-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydropyrazole
CID 53453555
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
CID 59364327
1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole
CID 10097907
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
CID 132547779

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole (CID 10077310) is 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole is COc1ccc(C2c3c(c4ccccc4n3S(=O)(=O)c3ccccc3)C=CN2S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole?
The InChIKey is HEYVVXJXHQCZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6S2/c1-22-13-16-25(17-14-22)41(35,36)33-20-19-27-26-11-7-8-12-28(26)34(42(37,38)24-9-5-4-6-10-24)32(27)31(33)23-15-18-29(39-2)30(21-23)40-3/h4-21,31H,1-3H3.
What are the key properties of 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole?
9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole has a molecular weight of 600.72 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 10077310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).